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Point

Context

This data structure contains cartesian coordinates where the 3-dimensional functions will be evaluated. For DFT codes these may be the integration grid points. For QMC codes, these are the electron coordinates of all the walkers.

Context

The following data stored in the context:

Variable	Type	Description
`num`	`int64_t`	Total number of points
`date`	`uint64_t`	Last modification date of the coordinates
`coord`	`qmckl_matrix`	`num` × 3 matrix

We consider that the matrix is stored 'transposed' and 'normal' corresponds to the 3 × num matrix.

Data structure

typedef struct qmckl_point_struct {
int64_t      num;
uint64_t     date;
qmckl_matrix coord;
} qmckl_point_struct;

qmckl_exit_code qmckl_init_point(qmckl_context context);

qmckl_exit_code qmckl_init_point(qmckl_context context) {

if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 return false;
}

qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);

memset(&(ctx->point), 0, sizeof(qmckl_point_struct));

return QMCKL_SUCCESS;
}

Access functions

Access functions return QMCKL_SUCCESS when the data has been successfully retrieved. They return QMCKL_INVALID_CONTEXT when the context is not a valid context. If the function returns successfully, the variable pointed by the pointer given in argument contains the requested data. Otherwise, this variable is untouched.

Number of points

Returns the number of points stored in the context.

interface
integer(c_int32_t) function qmckl_get_point_num(context, num) bind(C)
 use, intrinsic :: iso_c_binding
 import
 implicit none

 integer (c_int64_t) , intent(in)  , value :: context
 integer (c_int64_t) , intent(out)         :: num
end function
end interface

Point coordinates

Returns the point coordinates as sequences of (x,y,z). The pointer is assumed to point on a memory block of size size_max ≥ 3 * point_num.

interface
integer(c_int32_t) function qmckl_get_point(context, transp, coord, size_max) bind(C)
  use, intrinsic :: iso_c_binding
  import
  implicit none

  integer (c_int64_t) , intent(in)  , value :: context
  character(c_char)   , intent(in)  , value :: transp
  real    (c_double ) , intent(out)         :: coord(*)
  integer (c_int64_t) , intent(in)          :: size_max
end function
end interface

Initialization functions

When the data is set in the context, if the arrays are large enough, we overwrite the data contained in them.

To set the data relative to the points in the context, one of the following functions need to be called. Here, num is the number of points to set.

qmckl_exit_code qmckl_set_point (qmckl_context context,
                              const char transp,
                              const int64_t num,
                              const double* coord,
                              const int64_t size_max);

Copy a sequence of num points $(x,y,z)$ into the context.

qmckl_exit_code
qmckl_set_point (qmckl_context context,
              const char transp,
              const int64_t num,
              const double* coord,
              const int64_t size_max)
{

if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
 return QMCKL_NULL_CONTEXT;
}

if (num <= 0) {
   return qmckl_failwith( context,
                          QMCKL_INVALID_ARG_3,
                          "qmckl_set_point",
                          "Number of points should be >0.");
}

if (size_max < 3*num) {
   return qmckl_failwith( context,
                          QMCKL_INVALID_ARG_4,
                          "qmckl_set_point",
                          "Array too small");
}

if (transp != 'N' && transp != 'T') {
 return qmckl_failwith( context,
                        QMCKL_INVALID_ARG_2,
                        "qmckl_set_point",
                        "transp should be 'N' or 'T'");
}

if (coord == NULL) {
 return qmckl_failwith( context,
                        QMCKL_INVALID_ARG_3,
                        "qmckl_set_point",
                        "coord is a NULL pointer");
}

qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL);

qmckl_exit_code rc;
if (num != ctx->point.num) {

 if (ctx->point.coord.data != NULL) {
     rc = qmckl_matrix_free(context, &(ctx->point.coord));
     assert (rc == QMCKL_SUCCESS);
 }

 ctx->point.coord = qmckl_matrix_alloc(context, num, 3);
 if (ctx->point.coord.data == NULL) {
   return qmckl_failwith( context,
                          QMCKL_ALLOCATION_FAILED,
                          "qmckl_set_point",
                          NULL);
 }
};

ctx->point.num = num;

if (transp == 'T') {
 double *a = ctx->point.coord.data;
#ifdef HAVE_OPENMP
 #pragma omp for
#endif
 for (int64_t i=0 ; i<3*num ; ++i) {
   a[i] = coord[i];
 }
} else {
#ifdef HAVE_OPENMP
 #pragma omp for
#endif
 for (int64_t i=0 ; i<num ; ++i) {
   qmckl_mat(ctx->point.coord, i, 0) = coord[3*i  ];
   qmckl_mat(ctx->point.coord, i, 1) = coord[3*i+1];
   qmckl_mat(ctx->point.coord, i, 2) = coord[3*i+2];
 }
}

/* Increment the date of the context */
rc = qmckl_context_touch(context);
assert (rc == QMCKL_SUCCESS);

return QMCKL_SUCCESS;

}

interface
integer(c_int32_t) function qmckl_set_point(context, &
    transp, num, coord, size_max) bind(C)
 use, intrinsic :: iso_c_binding
 import
 implicit none

 integer (c_int64_t) , intent(in)  , value :: context
 character(c_char)   , intent(in)  , value :: transp
 integer (c_int64_t) , intent(in)  , value :: num
 real    (c_double ) , intent(in)          :: coord(*)
 integer (c_int64_t) , intent(in)  , value :: size_max
end function
end interface

Test

/* Reference input data */
int64_t point_num = chbrclf_elec_num;
const double* coord     = &(chbrclf_elec_coord[0][0][0]);

/* --- */

qmckl_exit_code rc;
double coord2[point_num*3];
double coord3[point_num*3];


rc = qmckl_get_point (context, 'N', coord2, (point_num*3));
assert(rc == QMCKL_NOT_PROVIDED);

rc = qmckl_set_point (context, 'N', point_num, coord, (point_num*3));
assert(rc == QMCKL_SUCCESS);

int64_t n;
rc = qmckl_get_point_num (context, &n);
assert(rc == QMCKL_SUCCESS);
assert(n == point_num);

rc = qmckl_get_point (context, 'N', coord2, (point_num*3));
assert(rc == QMCKL_SUCCESS);

for (int64_t i=0 ; i<3*point_num ; ++i) {
assert( coord[i] == coord2[i] );
}

rc = qmckl_get_point (context, 'T', coord2, (point_num*3));
assert(rc == QMCKL_SUCCESS);

for (int64_t i=0 ; i<point_num ; ++i) {
assert( coord[3*i+0] == coord2[i] );
assert( coord[3*i+1] == coord2[i+point_num] );
assert( coord[3*i+2] == coord2[i+point_num*2] );
}

rc = qmckl_set_point (context, 'T', point_num, coord2, (point_num*3));
assert(rc == QMCKL_SUCCESS);

rc = qmckl_get_point (context, 'N', coord3, (point_num*3));
assert(rc == QMCKL_SUCCESS);

for (int64_t i=0 ; i<3*point_num ; ++i) {
assert( coord[i] == coord3[i] );
}

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